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CHEMSTAR-ZINC04188740

 MMsINC code: MMs01111051
Type: Neutral
Formula: C9H11NO3
SMILES:   O=C1N(O)C(=O)C2C1C1CC2CC1
InChI:   InChI=1/C9H11NO3/c11-8-6-4-1-2-5(3-4)7(6)9(12)10(8)13/h4-7,13H,1-3H2/t4-,5+,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=110.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.191 g/mol  logS: -1.61161  SlogP: 0.4067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243865  Sterimol/B1: 2.67536  Sterimol/B2: 2.93615  Sterimol/B3: 4.41104
  Sterimol/B4: 5.1158  Sterimol/L: 10.2133 
 
 Surface and Volume Properties
  Accessible surface: 344.368  Positive charged surface: 207.105  Negative charged surface: 137.263  Volume: 161.5
  Hydrophobic surface: 196.822  Hydrophilic surface: 147.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.